USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 67 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 139 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.127 21.557 -31.469 1.00 0.00 N ATOM 557 CA GLU A 136 10.626 22.899 -31.779 1.00 0.00 C ATOM 558 C GLU A 136 9.170 23.087 -31.331 1.00 0.00 C ATOM 559 O GLU A 136 8.795 24.188 -30.932 1.00 0.00 O ATOM 560 CB GLU A 136 10.804 23.175 -33.282 1.00 0.00 C ATOM 561 CG GLU A 136 10.520 24.633 -33.660 1.00 0.00 C ATOM 562 CD GLU A 136 10.851 24.893 -35.137 1.00 0.00 C ATOM 563 OE1 GLU A 136 9.958 24.729 -36.001 1.00 0.00 O ATOM 564 OE2 GLU A 136 12.006 25.277 -35.442 1.00 0.00 O ATOM 0 HA GLU A 136 11.209 23.628 -31.216 1.00 0.00 H new ATOM 0 HB2 GLU A 136 11.823 22.921 -33.574 1.00 0.00 H new ATOM 0 HB3 GLU A 136 10.138 22.522 -33.847 1.00 0.00 H new ATOM 0 HG2 GLU A 136 9.471 24.863 -33.473 1.00 0.00 H new ATOM 0 HG3 GLU A 136 11.110 25.298 -33.029 1.00 0.00 H new ATOM 571 N ASP A 137 8.358 22.025 -31.321 1.00 0.00 N ATOM 572 CA ASP A 137 6.984 22.073 -30.809 1.00 0.00 C ATOM 573 C ASP A 137 6.940 22.172 -29.274 1.00 0.00 C ATOM 574 O ASP A 137 6.157 22.956 -28.728 1.00 0.00 O ATOM 575 CB ASP A 137 6.209 20.850 -31.317 1.00 0.00 C ATOM 576 CG ASP A 137 4.736 20.881 -30.881 1.00 0.00 C ATOM 577 OD1 ASP A 137 3.968 21.713 -31.421 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.348 20.059 -30.017 1.00 0.00 O ATOM 0 H ASP A 137 8.635 21.107 -31.668 1.00 0.00 H new ATOM 0 HA ASP A 137 6.507 22.978 -31.185 1.00 0.00 H new ATOM 0 HB2 ASP A 137 6.264 20.812 -32.405 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.679 19.941 -30.942 1.00 0.00 H new ATOM 583 N ALA A 138 7.819 21.443 -28.575 1.00 0.00 N ATOM 584 CA ALA A 138 7.995 21.553 -27.125 1.00 0.00 C ATOM 585 C ALA A 138 8.532 22.938 -26.718 1.00 0.00 C ATOM 586 O ALA A 138 8.022 23.548 -25.775 1.00 0.00 O ATOM 587 CB ALA A 138 8.920 20.422 -26.659 1.00 0.00 C ATOM 0 H ALA A 138 8.434 20.753 -29.007 1.00 0.00 H new ATOM 0 HA ALA A 138 7.027 21.452 -26.634 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.062 20.489 -25.580 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.472 19.460 -26.907 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.885 20.512 -27.158 1.00 0.00 H new ATOM 593 N LYS A 139 9.506 23.474 -27.464 1.00 0.00 N ATOM 594 CA LYS A 139 10.020 24.838 -27.286 1.00 0.00 C ATOM 595 C LYS A 139 8.921 25.893 -27.508 1.00 0.00 C ATOM 596 O LYS A 139 8.739 26.776 -26.667 1.00 0.00 O ATOM 597 CB LYS A 139 11.222 25.030 -28.228 1.00 0.00 C ATOM 598 CG LYS A 139 11.893 26.404 -28.067 1.00 0.00 C ATOM 599 CD LYS A 139 13.127 26.511 -28.975 1.00 0.00 C ATOM 600 CE LYS A 139 13.863 27.850 -28.809 1.00 0.00 C ATOM 601 NZ LYS A 139 13.094 28.998 -29.358 1.00 0.00 N ATOM 0 H LYS A 139 9.966 22.965 -28.219 1.00 0.00 H new ATOM 0 HA LYS A 139 10.352 24.977 -26.257 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.956 24.248 -28.036 1.00 0.00 H new ATOM 0 HB3 LYS A 139 10.892 24.911 -29.260 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.183 27.193 -28.314 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.185 26.553 -27.028 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.812 25.693 -28.751 1.00 0.00 H new ATOM 0 HD3 LYS A 139 12.821 26.394 -30.015 1.00 0.00 H new ATOM 0 HE2 LYS A 139 14.061 28.023 -27.751 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.830 27.793 -29.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 13.635 29.876 -29.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 12.927 28.850 -30.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 12.182 29.073 -28.864 1.00 0.00 H new ATOM 615 N ASN A 140 8.144 25.773 -28.588 1.00 0.00 N ATOM 616 CA ASN A 140 7.031 26.674 -28.896 1.00 0.00 C ATOM 617 C ASN A 140 5.973 26.686 -27.779 1.00 0.00 C ATOM 618 O ASN A 140 5.587 27.762 -27.325 1.00 0.00 O ATOM 619 CB ASN A 140 6.416 26.282 -30.249 1.00 0.00 C ATOM 620 CG ASN A 140 5.233 27.172 -30.621 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.366 28.381 -30.782 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.046 26.609 -30.756 1.00 0.00 N ATOM 0 H ASN A 140 8.273 25.037 -29.282 1.00 0.00 H new ATOM 0 HA ASN A 140 7.418 27.691 -28.962 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.178 26.349 -31.026 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.089 25.243 -30.211 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.235 27.180 -30.995 1.00 0.00 H new ATOM 0 HD22 ASN A 140 3.940 25.603 -30.621 1.00 0.00 H new ATOM 629 N ALA A 141 5.560 25.516 -27.276 1.00 0.00 N ATOM 630 CA ALA A 141 4.599 25.403 -26.173 1.00 0.00 C ATOM 631 C ALA A 141 5.130 26.014 -24.861 1.00 0.00 C ATOM 632 O ALA A 141 4.412 26.768 -24.198 1.00 0.00 O ATOM 633 CB ALA A 141 4.231 23.924 -26.008 1.00 0.00 C ATOM 0 H ALA A 141 5.886 24.615 -27.626 1.00 0.00 H new ATOM 0 HA ALA A 141 3.707 25.980 -26.416 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.516 23.816 -25.192 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.786 23.555 -26.932 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.129 23.349 -25.783 1.00 0.00 H new ATOM 639 N ARG A 142 6.398 25.745 -24.518 1.00 0.00 N ATOM 640 CA ARG A 142 7.058 26.277 -23.317 1.00 0.00 C ATOM 641 C ARG A 142 7.159 27.811 -23.344 1.00 0.00 C ATOM 642 O ARG A 142 6.842 28.464 -22.347 1.00 0.00 O ATOM 643 CB ARG A 142 8.438 25.612 -23.172 1.00 0.00 C ATOM 644 CG ARG A 142 9.145 25.989 -21.861 1.00 0.00 C ATOM 645 CD ARG A 142 10.480 25.244 -21.735 1.00 0.00 C ATOM 646 NE ARG A 142 11.185 25.604 -20.491 1.00 0.00 N ATOM 647 CZ ARG A 142 11.013 25.061 -19.289 1.00 0.00 C ATOM 648 NH1 ARG A 142 10.141 24.098 -19.068 1.00 0.00 N ATOM 649 NH2 ARG A 142 11.732 25.489 -18.275 1.00 0.00 N ATOM 0 H ARG A 142 7.003 25.142 -25.076 1.00 0.00 H new ATOM 0 HA ARG A 142 6.452 26.037 -22.443 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.321 24.529 -23.218 1.00 0.00 H new ATOM 0 HB3 ARG A 142 9.066 25.901 -24.015 1.00 0.00 H new ATOM 0 HG2 ARG A 142 9.318 27.065 -21.831 1.00 0.00 H new ATOM 0 HG3 ARG A 142 8.505 25.746 -21.013 1.00 0.00 H new ATOM 0 HD2 ARG A 142 10.301 24.169 -21.755 1.00 0.00 H new ATOM 0 HD3 ARG A 142 11.111 25.478 -22.593 1.00 0.00 H new ATOM 0 HE ARG A 142 11.879 26.349 -20.560 1.00 0.00 H new ATOM 0 HH11 ARG A 142 9.568 23.743 -19.834 1.00 0.00 H new ATOM 0 HH12 ARG A 142 10.039 23.708 -18.131 1.00 0.00 H new ATOM 0 HH21 ARG A 142 12.416 26.233 -18.413 1.00 0.00 H new ATOM 0 HH22 ARG A 142 11.606 25.077 -17.350 1.00 0.00 H new ATOM 663 N GLU A 143 7.546 28.389 -24.485 1.00 0.00 N ATOM 664 CA GLU A 143 7.616 29.842 -24.674 1.00 0.00 C ATOM 665 C GLU A 143 6.217 30.480 -24.665 1.00 0.00 C ATOM 666 O GLU A 143 5.999 31.464 -23.960 1.00 0.00 O ATOM 667 CB GLU A 143 8.347 30.176 -25.985 1.00 0.00 C ATOM 668 CG GLU A 143 9.851 29.863 -25.956 1.00 0.00 C ATOM 669 CD GLU A 143 10.626 30.803 -25.022 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.881 31.969 -25.410 1.00 0.00 O ATOM 671 OE2 GLU A 143 11.006 30.378 -23.906 1.00 0.00 O ATOM 0 H GLU A 143 7.822 27.858 -25.311 1.00 0.00 H new ATOM 0 HA GLU A 143 8.177 30.259 -23.838 1.00 0.00 H new ATOM 0 HB2 GLU A 143 7.885 29.618 -26.799 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.210 31.234 -26.206 1.00 0.00 H new ATOM 0 HG2 GLU A 143 9.999 28.832 -25.634 1.00 0.00 H new ATOM 0 HG3 GLU A 143 10.256 29.943 -26.965 1.00 0.00 H new ATOM 678 N ASP A 144 5.250 29.909 -25.391 1.00 0.00 N ATOM 679 CA ASP A 144 3.876 30.420 -25.492 1.00 0.00 C ATOM 680 C ASP A 144 3.164 30.474 -24.129 1.00 0.00 C ATOM 681 O ASP A 144 2.509 31.472 -23.822 1.00 0.00 O ATOM 682 CB ASP A 144 3.093 29.548 -26.488 1.00 0.00 C ATOM 683 CG ASP A 144 1.647 30.025 -26.680 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.449 31.058 -27.363 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.717 29.364 -26.161 1.00 0.00 O ATOM 0 H ASP A 144 5.402 29.061 -25.937 1.00 0.00 H new ATOM 0 HA ASP A 144 3.919 31.448 -25.851 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.604 29.554 -27.451 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.088 28.516 -26.136 1.00 0.00 H new ATOM 690 N ALA A 145 3.344 29.446 -23.288 1.00 0.00 N ATOM 691 CA ALA A 145 2.755 29.382 -21.950 1.00 0.00 C ATOM 692 C ALA A 145 3.239 30.507 -21.013 1.00 0.00 C ATOM 693 O ALA A 145 2.457 31.000 -20.196 1.00 0.00 O ATOM 694 CB ALA A 145 3.052 27.996 -21.362 1.00 0.00 C ATOM 0 H ALA A 145 3.908 28.630 -23.523 1.00 0.00 H new ATOM 0 HA ALA A 145 1.680 29.535 -22.040 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.622 27.925 -20.363 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.615 27.228 -22.001 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.130 27.849 -21.304 1.00 0.00 H new